Session N21: Computational Methods: Multiscale Modeling
8:00 AM–11:00 AM, Wednesday, March 7, 2007
Colorado Convention Center Room: 106
Sponsoring Unit:
DCOMP
Chair: Brian Good, NASA Glenn
Abstract ID: BAPS.2007.MAR.N21.13
Abstract: N21.00013 : Quasi-continuum orbital-free density-functional theory (QC-OFDFT)
10:24 AM–10:36 AM
Preview Abstract
MathJax On | Off 
Abstract 
Authors:
Vikram Gavini
(California Institute of Technology)
Kaushik Bhattacharya
(California Institute of Technology)
Michael Ortiz
(California Institute of Technology)
Density-functional theory has provided insights into various materials properties in the recent decade. However, its computational complexity has made other aspects, especially those involving defects, beyond reach. Here, we present a seamless coarse-graining scheme for orbital-free density-functional theory (OFDFT), that enables the study of multi-million atom clusters with no spurious physics and at no significant loss of accuracy. The key ideas are (i) a real-space formulation, (ii) a nested finite-element implementation of the formulation and (iii) a systematic means of adaptive coarse-graining retaining full resolution where necessary and coarsening elsewhere with no patches, assumptions or structure. Fully-resolved OFDFT and finite lattice-elasticity are obtained as special limits of this scheme. This methodological development has enabled OFDFT calculations on large systems, which have revealed interesting physics and phenomena that have not been observed to date.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.N21.13